Crystallography Open Database

Information card for entry 4328499

Preview

Coordinates	4328499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 Cl22.33
Calculated formula	C84 Cl22.328
SMILES	ClC12c3c4c5c6c1c1C7(Cl)C2=C2C8(Cl)c3c3c9c4c4c%10c5C5(Cl)c6c6c1C1(Cl)c%11c7c7C2(Cl)c2c8c8C3(Cl)C3C9(Cl)C9=C%12C%13(Cl)c%14c%15c%16c%17C%18(Cl)c%19c%20c%21c%17c%14c%14c%17c%21C%21(Cl)c%20c%20c%22c%19C%19(Cl)C%18=C%18C%16(Cl)c(c2C%18(Cl)c7c%19c%11C%22(Cl)C2=C1C6(Cl)c1c5c5C%10(Cl)C(=C(C49Cl)C%12%14Cl)C%17(Cl)c5c%21c1C%202Cl)c8C%15(Cl)C=3%13
Title of publication	Capturing C84 Isomers as Chlorides and Pentafluoroethyl Derivatives: C84Cl22 and C84(C2F5)12
Authors of publication	Maria A. Lanskikh; Nadezhda B. Tamm; Lev N. Sidorov; Sergey I. Troyanov
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2719 - 2721
a	12.83 ± 0.001 Å
b	18.301 ± 0.001 Å
c	13.385 ± 0.001 Å
α	90°
β	95.182 ± 0.006°
γ	90°
Cell volume	3130 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	2
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0642
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.1276
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.84344 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179387 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/84.	4328499.cif
77477	2013-03-28	cif/ Adding structures of 4328499 via cif-deposit CGI script.	4328499.cif